{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 575462
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c2c(c[nH]n2)CN(Cc2n[nH]c(c2)CCC)C)oc2c(c1)cccc2
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-3-6-16-10-17(23-22-16)13-25(2)12-15-11-21-24-20(15)19-9-14-7-4-5-8-18(14)26-19/h4-5,7-11H,3,6,12-13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: AICLRSOHMRTFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1039267
• LogD (pH = 7.4): 3.463895
• Log P: 3.607808
• Molar Refractivity: 103.8234 cm^3
• Polarizability: 41.42488 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.84
• LOG S: -4.15
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5